Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF12 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 36 36 224 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(BF3H8O4)] C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 131.80380959999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.2858,-1.1044,-.6864;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1668;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5067543/Gau-129110.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5067543/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF12/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 4H2O-BF3/ CONF12 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 7 8 9 9 10 11 11 12 15 2 3 4 5 6 7 9 15 10 13 11 12 14 15 16 1.3829 1.3873 1.3589 1.567 0.9636 1.0662 1.3803 0.9617 1.0066 0.961 1.5687 0.9883 0.9581 1.6829 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 10 10 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 111.5213 112.8648 107.3143 113.47 104.194 106.7808 113.4416 117.1301 110.7886 111.5963 108.9943 106.7699 111.9352 120.6092 106.9398 105.6012 103.0376 103.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 5 9 11 5 9 11 7 10 12 7 10 12 9 11 15 9 11 15 8 1 5 8 1 5 -1 -1 -1 -2 -2 -2 180.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.8122 174.0616 177.4035 179.0712 177.8981 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 7 7 13 13 10 10 14 14 1 1 1 1 1 1 5 5 5 5 9 9 9 9 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -54.5541 76.5057 -172.9269 -41.8671 66.7183 -162.2218 -34.8697 82.3946 98.5253 -144.2105 34.3359 160.7274 -83.2162 43.1752 -88.3085 18.9571 138.5307 -114.2038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 232 A 224 A 352 232 453.5846951624 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 224 RedAO= T EigKep= 2.91D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Berny optimization. local minimum Step number 50 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00087 0.00182 0.00416 0.01100 0.01219 0.01340 0.02206 0.02374 0.02457 0.03374 0.03534 0.04869 0.05283 0.06065 0.07525 0.08511 0.09186 0.11409 0.12485 0.12771 0.13357 0.13837 0.14922 0.16140 0.20019 0.24311 0.24438 0.32745 0.35419 0.37800 0.40449 0.46800 0.49971 0.52646 0.53777 0.54751 0.55246 0.55688 0.56258 0.58564 3.91710 -8.01306709e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.65980 2.60539 2.57948 2.98364 1.82312 1.97034 2.75175 1.83644 1.88914 1.81918 3.07007 1.87054 1.81642 3.22026 1.82208 1.93683 1.96024 1.85466 2.02250 1.82915 1.84488 1.96195 2.03207 1.92972 2.00872 1.99887 1.86059 1.93951 2.16023 1.87254 1.83555 1.80724 1.94472 3.17319 3.07762 2.96913 3.14102 3.06144 3.13261 -1.14364 1.10779 3.08768 -0.94407 0.94254 -3.08922 -0.34754 1.82375 1.92816 -2.18373 0.24161 -2.03269 -1.95532 2.05356 -0.67615 1.23804 1.70487 -2.66413 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00000 0.00014 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 0.00007 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00006 -0.00000 -0.00000 0.00010 0.00028 0.00003 -0.00007 0.00009 -0.00003 0.00006 0.00003 -0.00023 -0.00010 -0.00023 -0.00010 -0.00024 -0.00012 -0.00019 -0.00019 -0.00004 -0.00005 0.00012 0.00020 0.00013 0.00021 0.00047 0.00070 0.00040 0.00064 0.00005 -0.00003 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00011 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00011 -0.00002 -0.00002 0.00002 -0.00003 0.00004 0.00014 0.00003 -0.00012 -0.00001 -0.00003 -0.00004 -0.00006 0.00003 -0.00001 -0.00010 0.00004 -0.00006 0.00005 -0.00005 0.00006 -0.00007 0.00004 -0.00009 -0.00015 0.00003 -0.00002 0.00001 -0.00026 0.00007 -0.00020 -0.00006 -0.00014 0.00019 0.00012 0.00004 -0.00006 -0.00003 -0.00002 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00011 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00006 0.00019 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00008 0.00003 -0.00012 0.00008 0.00025 -0.00001 -0.00013 0.00012 -0.00004 -0.00005 0.00007 -0.00029 -0.00006 -0.00028 -0.00004 -0.00031 -0.00008 -0.00028 -0.00034 -0.00001 -0.00007 0.00013 -0.00006 0.00020 0.00001 0.00041 0.00056 0.00060 0.00076 2.65984 2.60533 2.57945 2.98363 1.82312 1.97033 2.75178 1.83645 1.88913 1.81918 3.07018 1.87052 1.81641 3.22031 1.82206 1.93679 1.96023 1.85467 2.02252 1.82920 1.84485 1.96201 2.03226 1.92972 2.00869 1.99887 1.86057 1.93957 2.16031 1.87257 1.83543 1.80732 1.94497 3.17318 3.07749 2.96925 3.14097 3.06139 3.13268 -1.14393 1.10774 3.08740 -0.94412 0.94223 -3.08929 -0.34782 1.82341 1.92815 -2.18380 0.24175 -2.03275 -1.95512 2.05357 -0.67574 1.23860 1.70547 -2.66337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.001446 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.977318e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 7 8 9 9 10 11 11 12 15 2 3 4 5 6 7 9 15 10 13 11 12 14 15 16 1.4075 1.3787 1.365 1.5789 0.9648 1.0427 1.4562 0.9718 0.9997 0.9627 1.6246 0.9898 0.9612 1.7041 0.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 10 10 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 110.972 112.3137 106.2642 115.8808 104.8027 105.7036 112.4113 116.4292 110.5645 115.0909 114.5266 106.6039 111.1258 123.7719 107.2886 105.1694 103.5472 111.4244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 5 9 11 5 9 7 10 12 7 10 9 11 15 9 11 8 1 5 8 1 -1 -1 -1 -2 -2 181.8104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3346 170.1188 179.9669 175.4076 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2 2 3 3 4 4 1 1 6 6 7 7 13 13 10 10 14 1 1 1 1 1 1 5 5 5 5 9 9 9 9 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 -65.5257 63.4718 176.9111 -54.0915 54.0033 -176.9992 -19.9126 104.4934 110.4753 -125.1186 13.8435 -116.4646 -112.0316 117.6602 -38.7405 70.9342 97.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0144720214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.2857,-1.1044,-.6863;-1.425,-.8172,.043;.8472,-1.0937,.1142;-.4085,-2.2316,-1.4354;-.0609,.081,-1.6863;-.8264,.2639,-2.2423;.3413,.9841,-1.2871;-1.0373,-.2835,2.4412;.9214,2.1278,-.7766;.6194,2.307,.1667;.1214,2.4453,1.6478;.0025,1.565,2.081;1.8743,2.0077,-.7446;.5911,3.0017,2.2705;-.142,-.0087,2.6598;.3995,-.529,2.0539; 0.000000 1.382863 0.000000 1.387291 2.290073 0.000000 1.358904 2.284572 2.296263 0.000000 1.567040 2.378609 2.333734 2.351984 0.000000 2.141383 2.597977 3.193267 2.655802 0.963595 0.000000 2.261893 2.851997 2.556735 3.305303 1.066193 1.671693 0.000000 3.319688 2.487313 3.102026 4.383872 4.257019 4.720067 4.172268 0.000000 3.451479 3.853630 3.343217 4.605114 2.445805 2.945686 1.380276 4.472695 0.000000 3.631108 3.735730 3.408724 4.921615 2.975175 3.473879 1.985217 3.824717 1.006572 0.000000 4.267823 3.951023 3.924642 5.626702 4.091354 4.559530 3.285908 3.068877 2.572653 1.568669 0.000000 3.855778 3.444728 3.413250 5.191124 4.049527 4.590263 3.434609 2.151198 3.054027 2.143745 0.988275 0.000000 3.788718 4.414247 3.378013 4.864142 2.888599 3.546468 1.921455 4.886288 0.960950 1.579487 2.997922 3.418109 0.000000 5.135356 4.859065 4.635412 6.489978 4.961021 5.465334 4.097529 3.670551 3.187103 2.215687 0.958117 1.564115 3.424211 0.000000 3.523894 3.024502 2.938620 4.667181 4.347722 4.957085 4.098429 0.961728 4.183757 3.486722 2.667419 1.682906 4.440761 3.122648 0.000000 2.882627 2.730490 2.069222 3.965676 3.817444 4.537441 3.668140 1.508155 3.916972 3.413599 3.014690 2.131436 4.054779 3.542473 0.964856 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.3969,-.1225,-.0085;.9125,-.8469,-1.0822;.7244,-.4379,1.1631;2.749,-.1916,.1082;1.0411,1.3823,-.2626;1.3562,1.7127,-1.1111;.031,1.6785,-.0927;-1.0162,-2.3319,-.5707;-1.2623,2.0688,.1902;-1.9248,1.344,-.031;-2.8495,.1201,-.3596;-2.4058,-.7409,-.1637;-1.3393,2.2363,1.1333;-3.7349,.0666,.0026;-1.505,-2.1078,.2267;-.8185,-1.7724,.8158; 1.8967282 1.0454151 0.7930429 -24.65460 -24.64740 -24.63770 -19.19469 -19.17121 -19.15382 -19.15282 -6.86892 -1.21142 -1.16816 -1.16142 -1.09328 -1.06305 -1.04983 -1.03477 -0.61748 -0.60098 -0.58800 -0.56934 -0.55875 -0.53741 -0.51215 -0.50579 -0.47007 -0.44321 -0.43489 -0.41816 -0.41452 -0.40555 -0.39876 -0.38887 -0.37802 -0.37158 -0.36506 -0.35193 -0.34615 -0.02574 0.00415 0.01723 0.03369 0.05202 0.06730 0.09194 0.10259 0.11269 0.11767 0.13019 0.13420 0.13904 0.15354 0.15905 0.17641 0.18658 0.19008 0.20062 0.21760 0.22361 0.23070 0.24181 0.24562 0.25516 0.26188 0.27388 0.27779 0.28654 0.29162 0.30016 0.30729 0.32183 0.33204 0.33865 0.35799 0.36461 0.38048 0.38810 0.39860 0.43755 0.45509 0.46872 0.47909 0.48645 0.49496 0.51662 0.51860 0.54605 0.55005 0.56319 0.57205 0.59335 0.61064 0.63989 0.73659 0.86103 0.90478 0.92322 0.93154 0.94118 0.96527 0.99026 1.01153 1.02086 1.04124 1.05599 1.07110 1.08780 1.12972 1.22238 1.23199 1.24797 1.26204 1.27472 1.28522 1.30739 1.33400 1.34977 1.35340 1.37086 1.37684 1.39907 1.40362 1.42124 1.42220 1.43310 1.46090 1.46925 1.48769 1.49728 1.51329 1.56453 1.59877 1.60562 1.66396 1.68985 1.70376 1.73247 1.78151 1.82543 1.89873 1.96135 1.97685 1.98922 1.99662 2.01388 2.05615 2.07993 2.12653 2.23031 2.25100 2.30201 2.32908 2.35180 2.38841 2.45860 2.54901 2.58372 2.63008 2.66018 2.70465 2.74799 2.81363 3.06726 3.08171 3.10054 3.14487 3.15650 3.17952 3.23320 3.24801 3.27582 3.27948 3.32341 3.39762 3.58981 3.64208 3.71746 3.75725 3.77276 3.79439 3.80168 3.80885 3.82224 3.83487 3.85514 3.87156 3.87487 3.89372 3.90290 3.97858 3.99093 4.08790 4.27816 4.29131 4.38709 4.63115 4.64969 4.92800 4.96478 4.98916 5.02593 5.25667 5.36685 5.39540 5.44481 5.58300 5.65420 5.67418 5.82624 6.29243 6.30106 6.34623 6.37294 6.39725 6.42818 6.44502 6.58123 6.62505 14.55230 49.84646 49.87288 49.89115 49.90894 66.82417 66.83094 66.84011 1-A. -3.9160 2.5888 0.0937 4.6953 -47.7996 -44.7266 -46.2186 1.4720 -6.5218 1.7437 -1.5514 1.5217 0.0297 1.4720 -6.5218 1.7437 -57.5468 2.2178 1.7620 12.2724 10.3581 6.0311 1.2323 8.3005 -2.2940 -14.7299 -795.5306 -516.3765 -136.1388 -6.7321 -41.1918 -11.8963 29.6266 -13.4170 2.3246 -250.3159 -176.9884 -81.4876 7.0291 -9.4995 3.5251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; 0.000000 1.407505 0.000000 1.378713 2.295867 0.000000 1.365000 2.302868 2.325298 0.000000 1.578876 2.391379 2.346489 2.350045 0.000000 2.141277 2.665030 3.198686 2.551288 0.964755 0.000000 2.246205 2.740478 2.631670 3.296766 1.042660 1.650627 0.000000 2.721079 1.864903 2.631706 3.814294 3.676709 4.211199 3.586826 0.000000 3.517318 3.722862 3.563921 4.697855 2.498519 2.972020 1.456163 3.990162 0.000000 3.716485 3.632818 3.631792 5.018826 3.069154 3.587424 2.086721 3.461377 0.999692 0.000000 4.436190 3.987408 4.151669 5.796077 4.293464 4.845720 3.464069 3.042620 2.621226 1.624610 0.000000 3.993103 3.437717 3.639098 5.328926 4.205607 4.809778 3.559804 2.171407 3.096322 2.185942 0.989848 0.000000 4.056466 4.472831 3.851027 5.191590 3.022724 3.592240 2.052064 4.619225 0.962671 1.573571 3.022074 3.559178 0.000000 5.161009 4.516372 5.005611 6.497285 5.004340 5.437999 4.178129 3.529948 3.279027 2.302046 0.961208 1.571379 3.737958 0.000000 3.462107 2.795185 3.034024 4.614670 4.304376 4.936097 4.043732 0.971803 4.161443 3.476384 2.684609 1.704090 4.664080 3.168133 0.000000 3.372313 3.072464 2.595234 4.459667 4.322820 5.075762 4.133283 1.520877 4.340358 3.765320 3.153631 2.243648 4.689544 3.801052 0.964201 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.4291,-.1125,.0164;.7886,-.7799,-1.0445;.8897,-.4832,1.2299;2.7894,-.1781,-.0759;1.0635,1.4157,-.1376;1.4343,1.8036,-.9393;.0551,1.6634,-.0433;-.6265,-1.8353,-.4432;-1.3411,2.0535,.0939;-2.0022,1.3144,-.0333;-3.0025,.0371,-.1177;-2.5014,-.8137,-.0484;-1.5577,2.4751,.9318;-3.6662,-.0773,-.8035;-1.3997,-2.1075,.0786;-1.0513,-2.1868,.9742; 1.9147828 1.0074226 0.7683141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 224 RedAO= T EigKep= 3.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 -1.54068919e+00 1.01852119e+00 3.68621424e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 5 9 9 9 8 1 1 1 8 1 8 1 1 1 8 1 0.000814528 -0.000785021 -0.003284218 -0.005815092 0.002872003 0.005261742 0.005760609 0.002964710 0.006265984 -0.001461026 -0.005459278 -0.004811146 0.000146965 0.001848988 -0.001974266 -0.000624839 -0.000955467 -0.000298422 -0.001251081 -0.003004667 -0.000494820 -0.003785217 -0.001902773 -0.000843990 -0.000319889 0.001937644 0.000000718 0.000849856 0.000281636 -0.000842420 -0.000979273 0.000968991 -0.001551627 0.000045024 -0.001536042 0.002173928 0.002686536 0.000656784 -0.000078954 0.000742753 0.002628094 0.002676245 0.000443414 0.002807780 0.001424326 0.002746732 -0.003323384 -0.003623081 0.006265984 0.002650585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -630.586822500761 -630.586823582893 -0.000001082132 -630.586823583279 -0.000000000387 -630.586823595678 -0.000000012399 -630.586823595866 -0.000000000188 -630.586823595884 -0.000000000017 -630.586823596 6 6.287104469208e+02 -2.397614264874e+03 6.883152453151e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16782.100S Fri Apr 21 09:33:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.843357 -0.353925 -0.392451 -0.300908 -0.733570 0.299627 0.564437 0.264790 -0.692843 0.475159 -0.715846 0.428749 0.275212 0.284869 -0.528756 0.282100 -0.00000 -24.65831 -24.65312 -24.64698 -19.20613 -19.16704 -19.14701 -19.14347 -6.87873 -1.21444 -1.17064 -1.16925 -1.10034 -1.05709 -1.03988 -1.02554 -0.62440 -0.60544 -0.58092 -0.56147 -0.55396 -0.53969 -0.51535 -0.50839 -0.46993 -0.44255 -0.43793 -0.42041 -0.41130 -0.40626 -0.39847 -0.38828 -0.38407 -0.37781 -0.36648 -0.34726 -0.33704 -0.02535 0.00396 0.02125 0.03354 0.05432 0.06080 0.09980 0.10233 0.10988 0.11801 0.13163 0.13752 0.13900 0.14889 0.17326 0.18359 0.18674 0.19276 0.19984 0.21018 0.21760 0.22962 0.23487 0.24978 0.25489 0.26203 0.27119 0.27799 0.27930 0.29089 0.29486 0.30661 0.31932 0.32547 0.34296 0.34837 0.35740 0.36494 0.37300 0.37887 0.43099 0.45436 0.46430 0.47679 0.48326 0.50416 0.51553 0.52324 0.53628 0.55717 0.56448 0.56887 0.59187 0.61103 0.63691 0.73734 0.87089 0.90955 0.91181 0.92791 0.94447 0.97689 0.99280 0.99979 1.01861 1.04259 1.05791 1.06763 1.07381 1.11854 1.22047 1.24193 1.25166 1.25948 1.27908 1.29599 1.29970 1.32522 1.33341 1.35301 1.36315 1.37960 1.38941 1.40366 1.41253 1.42960 1.43778 1.44588 1.45553 1.47190 1.47743 1.48892 1.55194 1.58434 1.59093 1.63183 1.69133 1.71023 1.72900 1.77962 1.79488 1.86634 1.94208 1.97773 1.99013 2.00883 2.01007 2.04170 2.06607 2.18167 2.24458 2.27213 2.29362 2.31255 2.33922 2.40260 2.45569 2.49296 2.57528 2.59086 2.67101 2.70224 2.72719 2.79528 3.07594 3.09088 3.10701 3.13587 3.15340 3.18321 3.21059 3.22694 3.26561 3.28371 3.32126 3.37707 3.61150 3.64940 3.71783 3.74149 3.76898 3.78634 3.79269 3.81059 3.81667 3.83704 3.84612 3.85897 3.87865 3.88092 3.89924 3.96244 3.98760 4.06970 4.25398 4.27654 4.37566 4.62052 4.64148 4.94271 4.94815 4.99634 5.00395 5.26319 5.36068 5.39119 5.43035 5.60074 5.63804 5.65098 5.75421 6.28220 6.29972 6.34401 6.35815 6.39167 6.42474 6.47105 6.57929 6.62749 14.52660 49.83865 49.86550 49.89172 49.90809 66.81292 66.82339 66.83647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.810230 -0.372685 -0.345440 -0.291420 -0.692229 0.299189 0.558129 0.304738 -0.706240 0.458061 -0.720139 0.439305 0.281150 0.287492 -0.576771 0.266631 -0.00000 -1.26309600e+00 1.25314244e+00 -2.49664199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2105 3.1852 -0.6346 4.5667 -49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367 -3.6174 3.0384 0.5790 1.4209 -0.8907 -1.5367 -40.3109 16.4664 -0.1889 9.5282 9.8157 -17.7466 -6.0204 4.1637 11.1257 -9.6351 -923.0845 -500.6771 -131.2797 5.3120 66.3551 -26.1420 3.2433 -5.4375 -3.0907 -241.0940 -160.5043 -80.4521 0.8642 -33.7149 5.9523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -630.5868236 7.882E-9 1.067E-5 -0.0119399,-1.7603975,1.7723374,-0.6175969,0.437706,-2.3296964 C01 [X(B1F3H8O4)] 0.3680931 1.7358157 -0.2820657 0.000035501 -0.000024685 -0.000022670 -0.000015992 0.000004379 0.000014029 -0.000024684 -0.000000440 -0.000008844 0.000004181 0.000012872 0.000013422 -0.000008261 -0.000009742 0.000014529 0.000002820 0.000003361 0.000000996 -0.000000354 0.000007615 -0.000009178 -0.000000093 0.000007482 -0.000003030 0.000003792 -0.000002888 -0.000018008 -0.000001986 0.000002405 0.000009569 -0.000003945 0.000000749 0.000006795 0.000003547 0.000007438 -0.000010661 -0.000000354 0.000001243 0.000003922 0.000003191 0.000000936 -0.000003233 0.000002853 -0.000009968 0.000010923 -0.000000217 -0.000000757 0.000001439 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-BF3/ CONF12 gas EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; Optimization 4H2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 5 5 7 8 9 9 10 11 11 12 15 2 3 4 5 6 7 9 15 10 13 11 12 14 15 16 1.4075 1.3787 1.365 1.5789 0.9648 1.0427 1.4562 0.9718 0.9997 0.9627 1.6246 0.9898 0.9612 1.7041 0.9642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 3 3 4 1 1 6 7 7 10 10 10 12 8 8 12 1 1 1 1 1 1 5 5 5 9 9 9 11 11 11 15 15 15 3 4 5 4 5 5 6 7 7 10 13 13 12 14 14 12 16 16 110.972 112.3137 106.2642 115.8808 104.8027 105.7036 112.4113 116.4292 110.5645 115.0909 114.5266 106.6039 111.1258 123.7719 107.2886 105.1694 103.5472 111.4244 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 5 9 11 5 9 11 7 10 12 7 10 12 9 11 15 9 11 15 8 1 5 8 1 5 -1 -1 -1 -2 -2 -2 181.8104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3346 170.1188 179.9669 175.4076 179.4855 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2 2 3 3 4 4 1 1 6 6 7 7 13 13 10 10 14 14 1 1 1 1 1 1 5 5 5 5 9 9 9 9 11 11 11 11 5 5 5 5 5 5 9 9 9 9 11 11 11 11 15 15 15 15 6 7 6 7 6 7 10 13 10 13 12 14 12 14 8 16 8 16 -65.5257 63.4718 176.9111 -54.0915 54.0033 -176.9992 -19.9126 104.4934 110.4753 -125.1186 13.8435 -116.4646 -112.0316 117.6602 -38.7405 70.9342 97.6819 -152.6434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00048 0.00067 0.00133 0.00291 0.00669 0.00742 0.01123 0.01577 0.01656 0.01961 0.02196 0.02430 0.02893 0.02970 0.03321 0.04086 0.04841 0.05021 0.06783 0.07342 0.07899 0.08656 0.09622 0.10385 0.11178 0.13298 0.16958 0.19684 0.22385 0.29241 0.33429 0.33730 0.35855 0.41887 0.42718 0.45015 0.49635 0.53052 0.53353 0.53811 0.54323 2.15484 Angle between quadratic step and forces= 77.64 degrees. 1 2 0.00050277 0.00000023 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.65980 2.60539 2.57948 2.98364 1.82312 1.97034 2.75175 1.83644 1.88914 1.81918 3.07007 1.87054 1.81642 3.22026 1.82208 1.93683 1.96024 1.85466 2.02250 1.82915 1.84488 1.96195 2.03207 1.92972 2.00872 1.99887 1.86059 1.93951 2.16023 1.87254 1.83555 1.80724 1.94472 3.17319 3.07762 2.96913 3.14102 3.06144 3.13261 -1.14364 1.10779 3.08768 -0.94407 0.94254 -3.08922 -0.34754 1.82375 1.92816 -2.18373 0.24161 -2.03269 -1.95532 2.05356 -0.67615 1.23804 1.70487 -2.66413 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00012 -0.00005 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00000 0.00035 -0.00001 -0.00005 -0.00003 -0.00002 0.00004 0.00008 -0.00001 0.00009 0.00035 -0.00002 -0.00018 0.00014 -0.00005 0.00004 -0.00000 0.00000 -0.00032 0.00010 0.00053 -0.00006 -0.00005 0.00019 0.00007 -0.00012 0.00024 -0.00034 0.00005 -0.00031 0.00008 -0.00039 -0.00000 -0.00064 -0.00074 -0.00026 -0.00036 0.00059 0.00053 0.00063 0.00057 0.00045 0.00066 0.00043 0.00064 0.00013 -0.00012 -0.00005 -0.00003 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00000 0.00035 -0.00001 -0.00005 -0.00003 -0.00002 0.00004 0.00008 -0.00001 0.00009 0.00035 -0.00002 -0.00018 0.00014 -0.00005 0.00004 -0.00000 0.00000 -0.00032 0.00010 0.00053 -0.00006 -0.00005 0.00019 0.00007 -0.00012 0.00024 -0.00034 0.00005 -0.00031 0.00008 -0.00039 -0.00000 -0.00064 -0.00074 -0.00026 -0.00036 0.00059 0.00053 0.00063 0.00057 0.00045 0.00066 0.00043 0.00064 2.65993 2.60527 2.57943 2.98361 1.82311 1.97034 2.75176 1.83646 1.88917 1.81918 3.07010 1.87050 1.81642 3.22062 1.82206 1.93678 1.96021 1.85464 2.02254 1.82923 1.84486 1.96203 2.03243 1.92970 2.00853 1.99900 1.86054 1.93955 2.16022 1.87254 1.83524 1.80734 1.94525 3.17313 3.07757 2.96933 3.14109 3.06132 3.13286 -1.14398 1.10784 3.08737 -0.94400 0.94214 -3.08922 -0.34818 1.82301 1.92790 -2.18409 0.24220 -2.03216 -1.95469 2.05412 -0.67570 1.23870 1.70530 -2.66349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000009 0.002301 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.625025e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 450.0159166477 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141676055 0.000000 1.407505 0.000000 1.378713 2.295867 0.000000 1.365000 2.302868 2.325298 0.000000 1.578876 2.391379 2.346489 2.350045 0.000000 2.141277 2.665030 3.198686 2.551288 0.964755 0.000000 2.246205 2.740478 2.631670 3.296766 1.042660 1.650627 0.000000 2.721079 1.864903 2.631706 3.814294 3.676709 4.211199 3.586826 0.000000 3.517318 3.722862 3.563921 4.697855 2.498519 2.972020 1.456163 3.990162 0.000000 3.716485 3.632818 3.631792 5.018826 3.069154 3.587424 2.086721 3.461377 0.999692 0.000000 4.436190 3.987408 4.151669 5.796077 4.293464 4.845720 3.464069 3.042620 2.621226 1.624610 0.000000 3.993103 3.437717 3.639098 5.328926 4.205607 4.809778 3.559804 2.171407 3.096322 2.185942 0.989848 0.000000 4.056466 4.472831 3.851027 5.191590 3.022724 3.592240 2.052064 4.619225 0.962671 1.573571 3.022074 3.559178 0.000000 5.161009 4.516372 5.005611 6.497285 5.004340 5.437999 4.178129 3.529948 3.279027 2.302046 0.961208 1.571379 3.737958 0.000000 3.462107 2.795185 3.034024 4.614670 4.304376 4.936097 4.043732 0.971803 4.161443 3.476384 2.684609 1.704090 4.664080 3.168133 0.000000 3.372313 3.072464 2.595234 4.459667 4.322820 5.075762 4.133283 1.520877 4.340358 3.765320 3.153631 2.243648 4.689544 3.801052 0.964201 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.4291,-.1125,.0164;.7886,-.7799,-1.0445;.8897,-.4832,1.2299;2.7894,-.1781,-.0759;1.0635,1.4157,-.1376;1.4343,1.8036,-.9393;.0551,1.6634,-.0433;-.6265,-1.8353,-.4432;-1.3411,2.0535,.0939;-2.0022,1.3144,-.0333;-3.0025,.0371,-.1177;-2.5014,-.8137,-.0484;-1.5577,2.4751,.9318;-3.6662,-.0773,-.8035;-1.3997,-2.1075,.0786;-1.0513,-2.1868,.9742; 1.9147828 1.0074226 0.7683141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 224 RedAO= T EigKep= 3.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.586823595886 -630.586823596 1 6.287104506852e+02 -2.397614290799e+03 6.883152674756e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=323866055. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.33D-14 1.96D-09 XBig12= 2.31D+01 1.01D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.33D-14 1.96D-09 XBig12= 2.03D+00 1.83D-01. 48 vectors produced by pass 2 Test12= 1.33D-14 1.96D-09 XBig12= 3.00D-02 2.07D-02. 48 vectors produced by pass 3 Test12= 1.33D-14 1.96D-09 XBig12= 1.07D-04 1.25D-03. 48 vectors produced by pass 4 Test12= 1.33D-14 1.96D-09 XBig12= 2.03D-07 3.95D-05. 34 vectors produced by pass 5 Test12= 1.33D-14 1.96D-09 XBig12= 1.84D-10 1.19D-06. 4 vectors produced by pass 6 Test12= 1.33D-14 1.96D-09 XBig12= 1.28D-13 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 278 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.331 -0.107 48.722 -0.523 -0.403 42.333 60.550 0.254 54.632 -0.717 -0.396 55.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3158.200S Fri Apr 21 09:46:14 2023 -24.65831 -24.65312 -24.64698 -19.20613 -19.16705 -19.14701 -19.14347 -6.87873 -1.21444 -1.17064 -1.16925 -1.10034 -1.05709 -1.03988 -1.02554 -0.62440 -0.60544 -0.58092 -0.56147 -0.55396 -0.53969 -0.51535 -0.50839 -0.46993 -0.44255 -0.43793 -0.42041 -0.41130 -0.40626 -0.39847 -0.38828 -0.38407 -0.37781 -0.36648 -0.34726 -0.33704 -0.02535 0.00396 0.02125 0.03354 0.05432 0.06080 0.09980 0.10233 0.10988 0.11801 0.13163 0.13752 0.13900 0.14889 0.17326 0.18359 0.18674 0.19276 0.19984 0.21018 0.21760 0.22962 0.23487 0.24978 0.25489 0.26203 0.27119 0.27799 0.27930 0.29089 0.29486 0.30661 0.31932 0.32547 0.34296 0.34837 0.35740 0.36494 0.37300 0.37887 0.43099 0.45436 0.46430 0.47679 0.48326 0.50416 0.51553 0.52324 0.53628 0.55717 0.56448 0.56887 0.59187 0.61103 0.63691 0.73734 0.87089 0.90955 0.91181 0.92791 0.94447 0.97689 0.99280 0.99979 1.01861 1.04259 1.05791 1.06763 1.07381 1.11854 1.22047 1.24193 1.25166 1.25948 1.27908 1.29599 1.29970 1.32522 1.33341 1.35301 1.36315 1.37960 1.38941 1.40366 1.41253 1.42960 1.43778 1.44588 1.45553 1.47190 1.47743 1.48892 1.55194 1.58434 1.59093 1.63183 1.69133 1.71023 1.72900 1.77962 1.79488 1.86634 1.94208 1.97773 1.99013 2.00883 2.01007 2.04170 2.06607 2.18167 2.24458 2.27213 2.29362 2.31255 2.33922 2.40260 2.45569 2.49296 2.57528 2.59086 2.67101 2.70224 2.72719 2.79528 3.07594 3.09088 3.10701 3.13587 3.15340 3.18321 3.21059 3.22694 3.26561 3.28371 3.32126 3.37707 3.61150 3.64940 3.71783 3.74149 3.76898 3.78634 3.79269 3.81059 3.81667 3.83704 3.84612 3.85897 3.87865 3.88092 3.89924 3.96244 3.98760 4.06970 4.25398 4.27654 4.37566 4.62052 4.64148 4.94271 4.94815 4.99634 5.00395 5.26319 5.36068 5.39119 5.43035 5.60074 5.63804 5.65098 5.75421 6.28220 6.29972 6.34401 6.35815 6.39167 6.42474 6.47105 6.57929 6.62749 14.52660 49.83865 49.86550 49.89172 49.90809 66.81292 66.82339 66.83647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.810230 -0.372685 -0.345440 -0.291420 -0.692229 0.299189 0.558129 0.304738 -0.706240 0.458061 -0.720139 0.439304 0.281150 0.287492 -0.576771 0.266631 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 11 15 B F F F O O O O 0.810230 -0.372685 -0.345440 -0.291420 0.165089 0.032971 0.006657 -0.005402 -0.00000 -1.26309612e+00 1.25314285e+00 -2.49663720e-01 5.43305709e+01 -1.07446424e-01 4.87223404e+01 -5.22596960e-01 -4.02894308e-01 4.23333091e+01 -2.6165 -0.0010 0.0004 0.0006 0.8812 3.9950 34.8120 42.4650 52.4210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.8100 42.4634 52.4190 58.0297 101.1894 166.4249 210.2670 223.1501 258.9271 276.0666 301.4718 324.5240 336.6027 387.5874 402.3805 436.7721 479.9922 496.3409 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14 0.118213e+01 0.072664 0.167314 15 0.116748e+01 0.067248 0.154844 16 0.113832e+01 0.056265 0.129556 17 0.110943e+01 0.045101 0.103849 18 0.110030e+01 0.041511 0.095582 19 0.109417e+01 0.039085 0.089996 20 0.108228e+01 0.034340 0.079071 21 0.106624e+01 0.027856 0.064142 0.100000e+01 0.000000 0.000000 0.651424e+08 7.813864 17.992086 0.712907e+06 5.853033 13.477107 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2105 3.1852 -0.6346 4.5667 -49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367 -3.6174 3.0384 0.5790 1.4209 -0.8907 -1.5367 -40.3109 16.4664 -0.1889 9.5282 9.8157 -17.7466 -6.0204 4.1637 11.1257 -9.6351 -923.0845 -500.6770 -131.2797 5.3120 66.3551 -26.1420 3.2433 -5.4376 -3.0907 -241.0940 -160.5043 -80.4521 0.8642 -33.7149 5.9523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -630.5868236 2.549E-9 1.067E-5 0.1132494 0.126443 -630.4603806 -630.4594364 -630.5139164 -0.0119392,-1.7603977,1.7723369,-0.6175944,0.4377081,-2.3296953 C01 [X(B1F3H8O4)] 0.3680937 1.7358158 -0.2820659 1.7527894 0.0666328 -0.0559128 0.0885654 2.0331716 0.0886158 -0.0118804 -0.0208069 1.9383463 -0.761693 0.0792979 0.2538453 0.101607 -0.5535241 -0.1581395 0.1943569 -0.1230492 -0.8775215 -0.8048143 0.0854488 -0.2429536 0.0629959 -0.5204261 0.0256998 -0.2278023 0.0539571 -0.6784138 -0.4917388 -0.1625084 -0.0873867 -0.1572972 -0.9163858 -0.2728715 -0.095149 -0.268543 -0.6527046 -0.5471397 -0.3390725 0.0368654 -0.3487353 -1.2126079 0.0116332 0.0116347 0.030104 -0.8102021 0.301126 -0.0024874 -0.0155098 0.0006726 0.2719925 0.0258627 0.0003237 0.0121122 0.3888256 0.4823915 0.4663005 0.1669651 0.4466931 1.1674427 0.4012277 0.1846418 0.4390739 0.4425689 0.3341009 0.0665321 0.0909503 0.031479 0.2764334 0.0194672 0.0457248 0.0509174 0.5590489 -0.5169269 -0.1450922 0.0564197 -0.1606968 -0.9773269 -0.1885311 0.0727297 -0.1835221 -1.0228272 0.2718558 -0.0552189 -0.2156341 -0.035493 0.311416 0.101036 -0.1860803 0.1177616 1.103827 -0.5444781 -0.1410544 -0.0367713 -0.10594 -0.9165521 0.0318078 -0.0120301 0.0651888 -0.9105445 0.2910414 0.158467 0.0174634 0.1656228 0.9374115 -0.1744343 0.0025133 -0.165441 0.3145574 0.2469241 -0.0035383 -0.0121918 -0.0005414 0.3244683 -0.0380556 -0.0587231 -0.0517581 0.2964085 0.2723543 0.0543275 0.0712157 0.0131023 0.3021356 0.0250021 0.0692137 -0.0181221 0.2550551 -0.5574779 -0.1430363 -0.0348094 -0.1425029 -0.7795975 0.1368857 -0.0297694 0.1200502 -0.7122717 0.2716853 0.0150016 0.0074448 0.0404685 0.2519488 -0.0352059 0.040296 -0.0579227 0.3658478 43.3368431|3.0919843|51.4092899|0.6903941|2.5681577|50.6400874 0.000035449 -0.000024649 -0.000022706 -0.000015982 0.000004375 0.000014027 -0.000024641 -0.000000443 -0.000008819 0.000004181 0.000012860 0.000013416 -0.000008272 -0.000009725 0.000014551 0.000002838 0.000003356 0.000001010 -0.000000369 0.000007568 -0.000009195 -0.000000114 0.000007476 -0.000003083 0.000003782 -0.000002869 -0.000018063 -0.000001998 0.000002407 0.000009643 -0.000003990 0.000000736 0.000006797 0.000003564 0.000007496 -0.000010670 -0.000000327 0.000001240 0.000003917 0.000003222 0.000000903 -0.000003247 0.000002867 -0.000009974 0.000010981 -0.000000211 -0.000000756 0.000001439 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 4H2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 450.0159166477 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141676055 0.000000 1.407505 0.000000 1.378713 2.295867 0.000000 1.365000 2.302868 2.325298 0.000000 1.578876 2.391379 2.346489 2.350045 0.000000 2.141277 2.665030 3.198686 2.551288 0.964755 0.000000 2.246205 2.740478 2.631670 3.296766 1.042660 1.650627 0.000000 2.721079 1.864903 2.631706 3.814294 3.676709 4.211199 3.586826 0.000000 3.517318 3.722862 3.563921 4.697855 2.498519 2.972020 1.456163 3.990162 0.000000 3.716485 3.632818 3.631792 5.018826 3.069154 3.587424 2.086721 3.461377 0.999692 0.000000 4.436190 3.987408 4.151669 5.796077 4.293464 4.845720 3.464069 3.042620 2.621226 1.624610 0.000000 3.993103 3.437717 3.639098 5.328926 4.205607 4.809778 3.559804 2.171407 3.096322 2.185942 0.989848 0.000000 4.056466 4.472831 3.851027 5.191590 3.022724 3.592240 2.052064 4.619225 0.962671 1.573571 3.022074 3.559178 0.000000 5.161009 4.516372 5.005611 6.497285 5.004340 5.437999 4.178129 3.529948 3.279027 2.302046 0.961208 1.571379 3.737958 0.000000 3.462107 2.795185 3.034024 4.614670 4.304376 4.936097 4.043732 0.971803 4.161443 3.476384 2.684609 1.704090 4.664080 3.168133 0.000000 3.372313 3.072464 2.595234 4.459667 4.322820 5.075762 4.133283 1.520877 4.340358 3.765320 3.153631 2.243648 4.689544 3.801052 0.964201 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.4291,-.1125,.0164;.7886,-.7799,-1.0445;.8897,-.4832,1.2299;2.7894,-.1781,-.0759;1.0635,1.4157,-.1376;1.4343,1.8036,-.9393;.0551,1.6634,-.0433;-.6265,-1.8353,-.4432;-1.3411,2.0535,.0939;-2.0022,1.3144,-.0333;-3.0025,.0371,-.1177;-2.5014,-.8137,-.0484;-1.5577,2.4751,.9318;-3.6662,-.0773,-.8035;-1.3997,-2.1075,.0786;-1.0513,-2.1868,.9742; 1.9147828 1.0074226 0.7683141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 224 RedAO= T EigKep= 3.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.586823595890 -630.586823596 1 6.287104452784e+02 -2.397614288700e+03 6.883152707831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT58.800S Fri Apr 21 09:46:31 2023 -24.65831 -24.65312 -24.64698 -19.20613 -19.16704 -19.14701 -19.14347 -6.87873 -1.21444 -1.17064 -1.16925 -1.10034 -1.05709 -1.03988 -1.02554 -0.62440 -0.60544 -0.58092 -0.56147 -0.55396 -0.53969 -0.51535 -0.50839 -0.46993 -0.44255 -0.43793 -0.42041 -0.41130 -0.40626 -0.39847 -0.38828 -0.38407 -0.37781 -0.36648 -0.34726 -0.33704 -0.02535 0.00396 0.02125 0.03354 0.05432 0.06080 0.09980 0.10233 0.10988 0.11801 0.13163 0.13752 0.13900 0.14889 0.17326 0.18359 0.18674 0.19276 0.19984 0.21018 0.21760 0.22962 0.23487 0.24978 0.25489 0.26203 0.27119 0.27799 0.27930 0.29089 0.29486 0.30661 0.31932 0.32547 0.34296 0.34837 0.35740 0.36494 0.37300 0.37887 0.43099 0.45436 0.46430 0.47679 0.48326 0.50416 0.51553 0.52324 0.53628 0.55717 0.56448 0.56887 0.59187 0.61103 0.63691 0.73734 0.87089 0.90955 0.91181 0.92791 0.94447 0.97689 0.99280 0.99979 1.01861 1.04259 1.05791 1.06763 1.07381 1.11854 1.22047 1.24193 1.25166 1.25948 1.27908 1.29599 1.29970 1.32522 1.33341 1.35301 1.36315 1.37960 1.38941 1.40366 1.41253 1.42960 1.43778 1.44588 1.45553 1.47190 1.47743 1.48892 1.55194 1.58434 1.59093 1.63183 1.69133 1.71023 1.72900 1.77962 1.79488 1.86634 1.94208 1.97773 1.99013 2.00883 2.01007 2.04170 2.06607 2.18167 2.24458 2.27213 2.29362 2.31255 2.33922 2.40260 2.45569 2.49296 2.57528 2.59086 2.67101 2.70224 2.72719 2.79528 3.07594 3.09088 3.10701 3.13587 3.15340 3.18321 3.21059 3.22694 3.26561 3.28371 3.32126 3.37707 3.61150 3.64940 3.71783 3.74149 3.76898 3.78634 3.79269 3.81059 3.81667 3.83704 3.84612 3.85897 3.87865 3.88092 3.89924 3.96244 3.98760 4.06970 4.25398 4.27654 4.37566 4.62052 4.64148 4.94271 4.94815 4.99634 5.00395 5.26319 5.36068 5.39119 5.43035 5.60074 5.63804 5.65098 5.75421 6.28220 6.29972 6.34401 6.35815 6.39167 6.42474 6.47105 6.57929 6.62749 14.52660 49.83865 49.86550 49.89172 49.90809 66.81292 66.82339 66.83647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.810230 -0.372685 -0.345439 -0.291420 -0.692229 0.299189 0.558129 0.304738 -0.706240 0.458061 -0.720139 0.439305 0.281150 0.287492 -0.576771 0.266631 -0.00000 -3.2105 3.1852 -0.6346 4.5667 -49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367 -3.6174 3.0384 0.5790 1.4209 -0.8907 -1.5367 -40.3109 16.4664 -0.1889 9.5282 9.8157 -17.7466 -6.0204 4.1637 11.1257 -9.6351 -923.0844 -500.6771 -131.2797 5.3120 66.3552 -26.1420 3.2433 -5.4375 -3.0907 -241.0940 -160.5043 -80.4521 0.8642 -33.7149 5.9523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5868236 RMSD=3.614e-09 Dipole=0.3680932,1.7358157,-0.2820656 Quadrupole=-0.0119412,-1.760397,1.7723382,-0.6175978,0.4377062,-2.3296965 PG=C01 [X(B1F3H8O4)] 0 -0.3472143338 -1.1387694228 -0.6731232049 0 -1.3908420343 -0.6493642726 0.1345857843 0 0.8057255986 -1.3133643968 0.0624685924 0 -0.7360018627 -2.2037736908 -1.4332781342 0 -0.0023940559 0.0132972645 -1.6962017953 0 -0.728508269 0.1938785462 -2.3052179601 0 0.3638784533 0.9007840818 -1.289568118 0 -0.815314205 -0.3072492762 1.8751566714 0 0.8901032358 2.1524918109 -0.7635202765 0 0.7089175817 2.3142900676 0.2062103078 0 0.4932615012 2.4388621715 1.8116173639 0 0.2236886329 1.5709119713 2.2037797524 0 1.8367961525 2.2726608774 -0.8902755582 0 -0.0435061963 3.1192273067 2.2274352171 0 -0.2369129889 -0.0207767627 2.6016457433 0 0.5105039551 -0.6275476614 2.5479739229 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 4H2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 232 A 224 A 224 352 232 36 36 450.0159166477 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141676055 0.000000 1.407505 0.000000 1.378713 2.295867 0.000000 1.365000 2.302868 2.325298 0.000000 1.578876 2.391379 2.346489 2.350045 0.000000 2.141277 2.665030 3.198686 2.551288 0.964755 0.000000 2.246205 2.740478 2.631670 3.296766 1.042660 1.650627 0.000000 2.721079 1.864903 2.631706 3.814294 3.676709 4.211199 3.586826 0.000000 3.517318 3.722862 3.563921 4.697855 2.498519 2.972020 1.456163 3.990162 0.000000 3.716485 3.632818 3.631792 5.018826 3.069154 3.587424 2.086721 3.461377 0.999692 0.000000 4.436190 3.987408 4.151669 5.796077 4.293464 4.845720 3.464069 3.042620 2.621226 1.624610 0.000000 3.993103 3.437717 3.639098 5.328926 4.205607 4.809778 3.559804 2.171407 3.096322 2.185942 0.989848 0.000000 4.056466 4.472831 3.851027 5.191590 3.022724 3.592240 2.052064 4.619225 0.962671 1.573571 3.022074 3.559178 0.000000 5.161009 4.516372 5.005611 6.497285 5.004340 5.437999 4.178129 3.529948 3.279027 2.302046 0.961208 1.571379 3.737958 0.000000 3.462107 2.795185 3.034024 4.614670 4.304376 4.936097 4.043732 0.971803 4.161443 3.476384 2.684609 1.704090 4.664080 3.168133 0.000000 3.372313 3.072464 2.595234 4.459667 4.322820 5.075762 4.133283 1.520877 4.340358 3.765320 3.153631 2.243648 4.689544 3.801052 0.964201 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.4291,-.1125,.0164;.7886,-.7799,-1.0445;.8897,-.4832,1.2299;2.7894,-.1781,-.0759;1.0635,1.4157,-.1376;1.4343,1.8036,-.9393;.0551,1.6634,-.0433;-.6265,-1.8353,-.4432;-1.3411,2.0535,.0939;-2.0022,1.3144,-.0333;-3.0025,.0371,-.1177;-2.5014,-.8137,-.0484;-1.5577,2.4751,.9318;-3.6662,-.0773,-.8035;-1.3997,-2.1075,.0786;-1.0513,-2.1868,.9742; 1.9147828 1.0074226 0.7683141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 224 RedAO= T EigKep= 3.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.586823595890 -630.586823596 1 6.287104452784e+02 -2.397614288700e+03 6.883152707831e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1333862834 LenY= 1333808569 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 7.7141 160.72 0.0345 0.000 36 37 0.66449 36 38 0.19564 -630.303334199 2 Singlet-A 7.9111 156.72 0.0558 0.000 35 37 0.65862 35 38 0.20608 3 Singlet-A 8.2615 150.07 0.0459 0.000 34 37 0.68680 34 39 -0.13156 4 Singlet-A 8.4375 146.94 0.0276 0.000 36 37 -0.22313 36 38 0.62234 36 39 0.21546 5 Singlet-A 8.6690 143.02 0.0110 0.000 35 37 -0.23477 35 38 0.57814 35 40 -0.18426 35 41 -0.11984 36 39 -0.11794 36 40 -0.15478 6 Singlet-A 8.7319 141.99 0.0086 0.000 32 37 -0.40594 33 37 0.54347 7 Singlet-A 8.7935 141.00 0.0079 0.000 32 37 0.53007 33 37 0.43462 8 Singlet-A 8.9397 138.69 0.0013 0.000 31 37 0.34312 35 38 0.18210 36 38 -0.20595 36 39 0.49613 36 40 0.17487 9 Singlet-A 9.0236 137.40 0.0007 0.000 31 37 0.56470 34 38 -0.10143 36 38 0.13251 36 39 -0.33307 10 Singlet-A 9.1985 134.79 0.0062 0.000 35 38 0.20465 35 39 -0.39479 35 40 0.15317 36 39 -0.17418 36 40 0.45442 11 Singlet-A 9.2065 134.67 0.0017 0.000 30 37 0.12236 31 37 0.10945 32 37 -0.13148 34 38 0.60800 34 39 -0.22911 12 Singlet-A 9.2731 133.70 0.0037 0.000 35 39 0.55568 35 40 0.17554 36 40 0.33112 13 Singlet-A 9.3267 132.94 0.0032 0.000 30 37 0.67018 31 38 0.10418 34 38 -0.11290 14 Singlet-A 9.3750 132.25 0.0033 0.000 35 38 0.18080 35 40 0.55641 35 41 0.18078 36 39 0.14221 36 40 -0.28772 15 Singlet-A 9.4765 130.83 0.0500 0.000 28 37 0.13061 29 37 0.61167 31 38 -0.19798 33 38 -0.10998 34 39 0.10335 16 Singlet-A 9.5621 129.66 0.0020 0.000 28 37 -0.18297 33 38 0.34554 34 37 0.10110 34 38 0.23934 34 39 0.47306 34 40 -0.14195 17 Singlet-A 9.6151 128.95 0.0097 0.000 28 37 -0.11435 29 37 0.14857 33 38 0.54088 34 38 -0.12203 34 39 -0.31307 34 40 0.12913 18 Singlet-A 9.6691 128.23 0.0947 0.000 28 37 0.61060 29 37 -0.15850 32 38 -0.18329 33 38 0.16906 19 Singlet-A 9.7193 127.57 0.0146 0.000 28 37 0.17102 29 37 0.11095 32 38 0.62924 33 38 0.14561 20 Singlet-A 9.8776 125.52 0.0183 0.000 27 37 -0.33813 29 37 0.16713 30 37 -0.11618 31 38 0.53406 36 41 0.12831 PT2927.100S Fri Apr 21 09:58:45 2023 -24.65831 -24.65312 -24.64698 -19.20613 -19.16704 -19.14701 -19.14347 -6.87873 -1.21444 -1.17064 -1.16925 -1.10034 -1.05709 -1.03988 -1.02554 -0.62440 -0.60544 -0.58092 -0.56147 -0.55396 -0.53969 -0.51535 -0.50839 -0.46993 -0.44255 -0.43793 -0.42041 -0.41130 -0.40626 -0.39847 -0.38828 -0.38407 -0.37781 -0.36648 -0.34726 -0.33704 -0.02535 0.00396 0.02125 0.03354 0.05432 0.06080 0.09980 0.10233 0.10988 0.11801 0.13163 0.13752 0.13900 0.14889 0.17326 0.18359 0.18674 0.19276 0.19984 0.21018 0.21760 0.22962 0.23487 0.24978 0.25489 0.26203 0.27119 0.27799 0.27930 0.29089 0.29486 0.30661 0.31932 0.32547 0.34296 0.34837 0.35740 0.36494 0.37300 0.37887 0.43099 0.45436 0.46430 0.47679 0.48326 0.50416 0.51553 0.52324 0.53628 0.55717 0.56448 0.56887 0.59187 0.61103 0.63691 0.73734 0.87089 0.90955 0.91181 0.92791 0.94447 0.97689 0.99280 0.99979 1.01861 1.04259 1.05791 1.06763 1.07381 1.11854 1.22047 1.24193 1.25166 1.25948 1.27908 1.29599 1.29970 1.32522 1.33341 1.35301 1.36315 1.37960 1.38941 1.40366 1.41253 1.42960 1.43778 1.44588 1.45553 1.47190 1.47743 1.48892 1.55194 1.58434 1.59093 1.63183 1.69133 1.71023 1.72900 1.77962 1.79488 1.86634 1.94208 1.97773 1.99013 2.00883 2.01007 2.04170 2.06607 2.18167 2.24458 2.27213 2.29362 2.31255 2.33922 2.40260 2.45569 2.49296 2.57528 2.59086 2.67101 2.70224 2.72719 2.79528 3.07594 3.09088 3.10701 3.13587 3.15340 3.18321 3.21059 3.22694 3.26561 3.28371 3.32126 3.37707 3.61150 3.64940 3.71783 3.74149 3.76898 3.78634 3.79269 3.81059 3.81667 3.83704 3.84612 3.85897 3.87865 3.88092 3.89924 3.96244 3.98760 4.06970 4.25398 4.27654 4.37566 4.62052 4.64148 4.94271 4.94815 4.99634 5.00395 5.26319 5.36068 5.39119 5.43035 5.60074 5.63804 5.65098 5.75421 6.28220 6.29972 6.34401 6.35815 6.39167 6.42474 6.47105 6.57929 6.62749 14.52660 49.83865 49.86550 49.89172 49.90809 66.81292 66.82339 66.83647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 0.810230 -0.372685 -0.345439 -0.291420 -0.692229 0.299189 0.558129 0.304738 -0.706240 0.458061 -0.720139 0.439305 0.281150 0.287492 -0.576771 0.266631 -0.00000 -3.2105 3.1852 -0.6346 4.5667 -49.6741 -43.0183 -45.4776 1.4209 -0.8907 -1.5367 -3.6174 3.0384 0.5790 1.4209 -0.8907 -1.5367 -40.3109 16.4664 -0.1889 9.5282 9.8157 -17.7466 -6.0204 4.1637 11.1257 -9.6351 -923.0844 -500.6771 -131.2797 5.3120 66.3552 -26.1420 3.2433 -5.4375 -3.0907 -241.0940 -160.5043 -80.4521 0.8642 -33.7149 5.9523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-BF3/ CONF12gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.5868236 RMSD=3.614e-09 PG=C01 [X(B1F3H8O4)] 0 -0.3472143338 -1.1387694228 -0.6731232049 0 -1.3908420343 -0.6493642726 0.1345857843 0 0.8057255986 -1.3133643968 0.0624685924 0 -0.7360018627 -2.2037736908 -1.4332781342 0 -0.0023940559 0.0132972645 -1.6962017953 0 -0.728508269 0.1938785462 -2.3052179601 0 0.3638784533 0.9007840818 -1.289568118 0 -0.815314205 -0.3072492762 1.8751566714 0 0.8901032358 2.1524918109 -0.7635202765 0 0.7089175817 2.3142900676 0.2062103078 0 0.4932615012 2.4388621715 1.8116173639 0 0.2236886329 1.5709119713 2.2037797524 0 1.8367961525 2.2726608774 -0.8902755582 0 -0.0435061963 3.1192273067 2.2274352171 0 -0.2369129889 -0.0207767627 2.6016457433 0 0.5105039551 -0.6275476614 2.5479739229 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(BF3H8O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:-.3472,-1.1388,-.6731;-1.3908,-.6494,.1346;.8057,-1.3134,.0625;-.736,-2.2038,-1.4333;-.0024,.0133,-1.6962;-.7285,.1939,-2.3052;.3639,.9008,-1.2896;-.8153,-.3072,1.8752;.8901,2.1525,-.7635;.7089,2.3143,.2062;.4933,2.4389,1.8116;.2237,1.5709,2.2038;1.8368,2.2727,-.8903;-.0435,3.1192,2.2274;-.2369,-.0208,2.6016;.5105,-.6275,2.548; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 4H2O-BF3/ CONF12 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 11 19 19 19 16 1 1 1 16 1 16 1 1 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 0 1 0 1 1 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 432 A 384 A 384 552 432 36 36 450.0159166477 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141676055 0.000000 1.407505 0.000000 1.378713 2.295867 0.000000 1.365000 2.302868 2.325298 0.000000 1.578876 2.391379 2.346489 2.350045 0.000000 2.141277 2.665030 3.198686 2.551288 0.964755 0.000000 2.246205 2.740478 2.631670 3.296766 1.042660 1.650627 0.000000 2.721079 1.864903 2.631706 3.814294 3.676709 4.211199 3.586826 0.000000 3.517318 3.722862 3.563921 4.697855 2.498519 2.972020 1.456163 3.990162 0.000000 3.716485 3.632818 3.631792 5.018826 3.069154 3.587424 2.086721 3.461377 0.999692 0.000000 4.436190 3.987408 4.151669 5.796077 4.293464 4.845720 3.464069 3.042620 2.621226 1.624610 0.000000 3.993103 3.437717 3.639098 5.328926 4.205607 4.809778 3.559804 2.171407 3.096322 2.185942 0.989848 0.000000 4.056466 4.472831 3.851027 5.191590 3.022724 3.592240 2.052064 4.619225 0.962671 1.573571 3.022074 3.559178 0.000000 5.161009 4.516372 5.005611 6.497285 5.004340 5.437999 4.178129 3.529948 3.279027 2.302046 0.961208 1.571379 3.737958 0.000000 3.462107 2.795185 3.034024 4.614670 4.304376 4.936097 4.043732 0.971803 4.161443 3.476384 2.684609 1.704090 4.664080 3.168133 0.000000 3.372313 3.072464 2.595234 4.459667 4.322820 5.075762 4.133283 1.520877 4.340358 3.765320 3.153631 2.243648 4.689544 3.801052 0.964201 0.000000 BF3H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.80380959999997 AuxInfo=1/0/N:1;2;3;4;5;9;11;15;6;7;8;10;12;13;14;16/rA:16nB0F0F0F0O0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;/rC:1.4291,-.1125,.0164;.7886,-.7799,-1.0445;.8897,-.4832,1.2299;2.7894,-.1781,-.0759;1.0635,1.4157,-.1376;1.4343,1.8036,-.9393;.0551,1.6634,-.0433;-.6265,-1.8353,-.4432;-1.3411,2.0535,.0939;-2.0022,1.3144,-.0333;-3.0025,.0371,-.1177;-2.5014,-.8137,-.0484;-1.5577,2.4751,.9318;-3.6662,-.0773,-.8035;-1.3997,-2.1075,.0786;-1.0513,-2.1868,.9742; 1.9147828 1.0074226 0.7683141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 384 RedAO= T EigKep= 5.84D-05 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 432 432 432 432 432 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -630.590066061893 -630.606477606534 -0.016411544641 -630.623031943606 -0.016554337073 -630.623238173990 -0.000206230383 -630.623251397658 -0.000013223668 -630.623252224921 -0.000000827263 -630.623252274622 -0.000000049701 -630.623252283849 -0.000000009228 -630.623252283922 -0.000000000073 -630.623252283960 -0.000000000038 -630.623252284 10 6.286019448658e+02 -2.397774338302e+03 6.885473921098e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1651127242 LenY= 1650940177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1377.300S Fri Apr 21 10:04:32 2023 -24.65506 -24.64981 -24.64463 -19.20316 -19.16585 -19.14583 -19.14200 -6.86697 -1.20920 -1.16597 -1.16494 -1.09689 -1.05479 -1.03729 -1.02298 -0.62087 -0.60100 -0.57856 -0.55901 -0.55083 -0.53571 -0.51131 -0.50451 -0.46832 -0.44062 -0.43615 -0.41822 -0.40952 -0.40481 -0.39661 -0.38716 -0.38263 -0.37637 -0.36581 -0.34668 -0.33633 -0.02517 0.00391 0.02085 0.03298 0.05331 0.05959 0.09730 0.10058 0.10792 0.11570 0.12877 0.13404 0.13759 0.14515 0.17131 0.17467 0.18286 0.18927 0.19135 0.20115 0.20976 0.22550 0.22832 0.24183 0.24821 0.25108 0.25510 0.26941 0.27259 0.28094 0.28429 0.29484 0.30326 0.31333 0.33022 0.34217 0.34731 0.35584 0.36520 0.36998 0.39764 0.40757 0.42206 0.44444 0.45600 0.46002 0.46417 0.48463 0.49245 0.49652 0.52256 0.53187 0.54229 0.55243 0.56181 0.57415 0.59195 0.60004 0.61109 0.62385 0.65050 0.65401 0.67542 0.68491 0.70954 0.71837 0.75877 0.76668 0.79666 0.80444 0.83111 0.83524 0.86443 0.87815 0.88758 0.91903 0.92540 0.93775 0.94972 0.98532 0.99210 0.99449 1.01928 1.03171 1.03792 1.04493 1.06103 1.06824 1.09551 1.10148 1.10957 1.12980 1.13968 1.14435 1.15800 1.16423 1.18156 1.19334 1.21360 1.22260 1.25147 1.25740 1.26948 1.27540 1.29578 1.30855 1.32166 1.33162 1.33869 1.35388 1.36015 1.37876 1.38298 1.39850 1.40027 1.40569 1.41065 1.44496 1.46202 1.47656 1.48057 1.50802 1.51702 1.54546 1.55109 1.55931 1.58195 1.59921 1.60392 1.62704 1.63849 1.66857 1.68174 1.70103 1.72076 1.73385 1.77201 1.80092 1.83337 1.88540 1.90986 1.92161 1.97096 2.00324 2.05495 2.12543 2.15559 2.19997 2.22566 2.23578 2.25731 2.27254 2.34528 2.48382 2.49155 2.58434 2.61784 2.64061 2.66743 2.70410 2.72761 2.74618 2.76374 2.79146 2.80613 2.88347 2.92335 2.98081 3.05918 3.11321 3.14988 3.16762 3.18909 3.21518 3.24955 3.27528 3.28784 3.31215 3.34940 3.36322 3.37950 3.39571 3.41499 3.44336 3.45287 3.47464 3.53394 3.55236 3.55486 3.59414 3.67840 3.76303 3.77997 3.80377 3.85355 3.98011 3.99069 4.02682 4.04244 4.13500 4.15994 4.19384 4.22368 4.23020 4.27401 4.29373 4.31630 4.57915 4.60517 4.60948 4.61887 4.62587 4.64055 4.65136 4.67251 4.68026 4.70620 4.71294 4.74587 4.74920 4.77193 4.79999 4.83170 4.84184 4.87176 4.90803 4.92328 4.93236 4.94675 4.96716 4.97442 5.04517 5.06187 5.07765 5.08289 5.09374 5.14717 5.16020 5.17206 5.18879 5.19261 5.21196 5.23315 5.26284 5.27229 5.30955 5.37096 5.39935 5.41878 5.44092 5.45516 5.47296 5.49640 5.50606 5.53024 5.56190 5.58878 5.60658 5.64614 5.71412 5.72209 5.72896 5.76025 5.79631 5.85423 5.86522 6.08121 6.33893 6.43507 6.45778 6.48351 6.50335 6.56572 6.64072 6.64368 6.64813 6.65214 6.67822 6.70011 6.72079 6.73688 6.75850 6.77740 6.88215 6.89402 6.90072 6.92785 6.93256 6.94923 6.99523 7.02095 7.04749 7.05920 7.08317 7.14131 7.19544 7.25200 7.29910 7.34343 7.44146 7.47246 7.50274 7.59686 7.95830 7.99577 14.35009 14.37039 14.37744 14.37947 14.38325 14.39647 14.39843 14.41034 14.43427 14.43634 14.44750 14.53727 14.63023 14.65040 14.65354 14.72719 14.95378 14.99931 15.03638 15.08195 16.03179 19.32153 19.33062 19.34273 19.35791 19.36659 19.37418 19.37793 19.42885 19.44361 19.44897 19.47502 19.51281 19.58299 19.59571 19.59914 49.96727 50.00845 50.01374 50.04649 66.98857 67.06089 67.08613 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 B F F F O H H H O H O H H H O H 1.076621 -0.390509 -0.337119 -0.364827 -0.904870 0.270559 0.662034 0.309579 -0.733536 0.506167 -0.713979 0.474292 0.239956 0.238484 -0.582867 0.250015 -0.00000 -3.2102 3.1571 -0.6262 4.5458 -49.1518 -42.5700 -45.1861 1.4512 -0.9134 -1.4958 -3.5158 3.0660 0.4498 1.4512 -0.9134 -1.4958 -40.0179 15.9697 -0.1786 8.7189 9.4918 -17.0558 -5.7851 4.0703 10.6126 -9.3668 -917.9936 -496.6391 -130.6044 4.7280 64.3363 -24.1763 3.1762 -5.4536 -3.0870 -238.9763 -160.0125 -80.1533 0.9376 -32.6974 5.5761 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-BF3/ CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-630.6232523 RMSD=2.056e-09 Dipole=0.3681952,1.7287463,-0.2729606 Quadrupole=-0.0724342,-1.7569045,1.8293387,-0.5562703,0.4214443,-2.2860408 PG=C01 [X(B1F3H8O4)] 0 -0.3472143338 -1.1387694228 -0.6731232049 0 -1.3908420343 -0.6493642726 0.1345857843 0 0.8057255986 -1.3133643968 0.0624685924 0 -0.7360018627 -2.2037736908 -1.4332781342 0 -0.0023940559 0.0132972645 -1.6962017953 0 -0.728508269 0.1938785462 -2.3052179601 0 0.3638784533 0.9007840818 -1.289568118 0 -0.815314205 -0.3072492762 1.8751566714 0 0.8901032358 2.1524918109 -0.7635202765 0 0.7089175817 2.3142900676 0.2062103078 0 0.4932615012 2.4388621715 1.8116173639 0 0.2236886329 1.5709119713 2.2037797524 0 1.8367961525 2.2726608774 -0.8902755582 0 -0.0435061963 3.1192273067 2.2274352171 0 -0.2369129889 -0.0207767627 2.6016457433 0 0.5105039551 -0.6275476614 2.5479739229